(3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

C24H18BrFN2O2 — CID 46107225

About (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone

(3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 46107225) has the molecular formula C24H18BrFN2O2 and a molecular weight of 465.32 g/mol. Its IUPAC name is (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 46107225
• Molecular Formula: C24H18BrFN2O2
• Molecular Weight: 465.32 g/mol
• Exact Mass: 464.05
• IUPAC Name: (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: O=C(c1cccc(Br)c1)N1CCCC1c1nc2cc(-c3cccc(F)c3)ccc2o1
• InChI: InChI=1S/C24H18BrFN2O2/c25-18-6-1-5-17(12-18)24(29)28-11-3-8-21(28)23-27-20-14-16(9-10-22(20)30-23)15-4-2-7-19(26)13-15/h1-2,4-7,9-10,12-14,21H,3,8,11H2
• InChIKey: XCZAOLPNUGIDES-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 46.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.32
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone (CID 46107225) is (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCCC1c1nc2cc(-c3cccc(F)c3)ccc2o1.

What is the InChIKey of (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is XCZAOLPNUGIDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN2O2/c25-18-6-1-5-17(12-18)24(29)28-11-3-8-21(28)23-27-20-14-16(9-10-22(20)30-23)15-4-2-7-19(26)13-15/h1-2,4-7,9-10,12-14,21H,3,8,11H2.

What are the key properties of (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone?

(3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 465.32 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-bromophenyl)-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 46107225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).